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Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

Record type: Article

We report on the organization and outcome of the fourth blind test of crystal structure prediction, an international collaborative project organized to evaluate the present state in computational methods of predicting the crystal structures of small organic molecules. There were 14 research groups which took part, using a variety of methods to generate and rank the most likely crystal structures for four target systems: three single-component crystal structures and a 1:1 cocrystal. Participants were challenged to predict the crystal structures of the four systems, given only their molecular diagrams, while the recently determined but as-yet unpublished crystal structures were withheld by an independent referee. Three predictions were allowed for each system. The results demonstrate a dramatic improvement in rates of success over previous blind tests; in total, there were 13 successful predictions and, for each of the four targets, at least two groups correctly predicted the observed crystal structure. The successes include one participating group who correctly predicted all four crystal structures as their first ranked choice, albeit at a considerable computational expense. The results reflect important improvements in modelling methods and suggest that, at least for the small and fairly rigid types of molecules included in this blind test, such calculations can be constructively applied to help understand crystallization and polymorphism of organic molecules.

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Citation

Day, Graeme M., Cooper, Timothy G., Cruz-Cabeza, Aurora J., Hejczyk, Katarzyna E., Ammon, Herman L., Boerrigter, Stephan X.M., Tan, Jeffrey S., Della Valle, Raffaele G., Venuti, Elisabetta, Jose, Jovan, Gadre, Shridhar R., Desiraju, Gautam R., Thakur, Tejender S., van Eijck, Bouke P., Facelli, Julio C., Bazterra, Victor E., Ferraro, Marta B., Hofmann, Detlef W.M., Neumann, Marcus A., Leusen, Frank J J., Kendrick, John, Price, Sarah L., Misquitta, Alston J., Karamertzanis, Panagiotis G., Welch, Gareth W.A., Scheraga, Harold A., Arnautova, Yelena A., Schmidt, Martin U., van de Streek, Jacco, Wolf, Alexandra K. and Schweizer, Bernd (2009) Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test Acta Crystallographica Section B - Structural Science, 65, (2), pp. 107-125. (doi:10.1107/S0108768109004066).

More information

Published date: April 2009
Keywords: prediction, blind test, polymorph
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343436
URI: http://eprints.soton.ac.uk/id/eprint/343436
ISSN: 0108-7681
PURE UUID: 8f694ca7-d005-4937-a6b0-11eba6520a6f
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 08 Oct 2012 09:23
Last modified: 18 Jul 2017 05:22

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Contributors

Author: Graeme M. Day ORCID iD
Author: Timothy G. Cooper
Author: Aurora J. Cruz-Cabeza
Author: Katarzyna E. Hejczyk
Author: Herman L. Ammon
Author: Stephan X.M. Boerrigter
Author: Jeffrey S. Tan
Author: Raffaele G. Della Valle
Author: Elisabetta Venuti
Author: Jovan Jose
Author: Shridhar R. Gadre
Author: Gautam R. Desiraju
Author: Tejender S. Thakur
Author: Bouke P. van Eijck
Author: Julio C. Facelli
Author: Victor E. Bazterra
Author: Marta B. Ferraro
Author: Detlef W.M. Hofmann
Author: Marcus A. Neumann
Author: Frank J J. Leusen
Author: John Kendrick
Author: Sarah L. Price
Author: Alston J. Misquitta
Author: Panagiotis G. Karamertzanis
Author: Gareth W.A. Welch
Author: Harold A. Scheraga
Author: Yelena A. Arnautova
Author: Martin U. Schmidt
Author: Jacco van de Streek
Author: Alexandra K. Wolf
Author: Bernd Schweizer

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